1-(2,3-dihydro-1H-inden-2-yl)-4-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperazine

• ChemBase编号: 591821
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(C(=O)N2CCN(C3Cc4c(C3)cccc4)CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H28N4O/c1-3-8-25-16(2)20(15-22-25)21(26)24-11-9-23(10-12-24)19-13-17-6-4-5-7-18(17)14-19/h4-7,15,19H,3,8-14H2,1-2H3
• InChIKey: BYIMGDDGIYBOOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperazine
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-(5-methyl-1-propylpyrazole-4-carbonyl)piperazine
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.84176373
• LogD (pH = 7.4): 2.4362693
• Log P: 2.7378995
• 摩尔折射率: 116.653 cm^3
• 极化性: 39.579372 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.91
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4